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PUBCHEM-ZINC00990231

 MMsINC code: MMs02751066
Type: Neutral
Formula: C9H12O4
SMILES:   O(C)c1c(O)c(ccc1OC)CO
InChI:   InChI=1/C9H12O4/c1-12-7-4-3-6(5-10)8(11)9(7)13-2/h3-4,10-11H,5H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.191 g/mol  logS: -0.89471  SlogP: 1.1681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614797  Sterimol/B1: 2.18094  Sterimol/B2: 2.52701  Sterimol/B3: 2.71655
  Sterimol/B4: 6.82955  Sterimol/L: 11.5668 
 
 Surface and Volume Properties
  Accessible surface: 384.654  Positive charged surface: 311.769  Negative charged surface: 72.8849  Volume: 173.375
  Hydrophobic surface: 276.938  Hydrophilic surface: 107.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.